1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine

C28H31BFNO3 — CID 70974608

IUPAC1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine
SMILESCC1(C)OB(c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C28H31BFNO3/c1-27(2)28(3,4)34-29(33-27)22-15-16-25(24(30)17-22)32-23-18-31(19-23)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,23,26H,18-19H2,1-4H3
InChIKeyCOKPSBZCCZFSKY-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.98
Rot. Bonds6

About 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine

1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine (PubChem CID 70974608) has the molecular formula C28H31BFNO3 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine.

Molecular Properties

Compound Name1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine
PubChem CID70974608
Molecular FormulaC28H31BFNO3
Molecular Weight459.37 g/mol
Exact Mass459.24
IUPAC Name1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine
SMILESCC1(C)OB(c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C28H31BFNO3/c1-27(2)28(3,4)34-29(33-27)22-15-16-25(24(30)17-22)32-23-18-31(19-23)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,23,26H,18-19H2,1-4H3
InChIKeyCOKPSBZCCZFSKY-UHFFFAOYSA-N
XLogP4.98
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine?
The IUPAC name of 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine (CID 70974608) is 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine.
What is the SMILES notation for 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine?
The canonical SMILES for 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine is CC1(C)OB(c2ccc(OC3CN(C(c4ccccc4)c4ccccc4)C3)c(F)c2)OC1(C)C.
What is the InChIKey of 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine?
The InChIKey is COKPSBZCCZFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BFNO3/c1-27(2)28(3,4)34-29(33-27)22-15-16-25(24(30)17-22)32-23-18-31(19-23)26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-17,23,26H,18-19H2,1-4H3.
What are the key properties of 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine?
1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine has a molecular weight of 459.37 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidine is sourced from PubChem (CID 70974608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).